(2S)-N-[(2R)-3-(4-fluorophenyl)-1-[(2S)-4-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C35H42FN5O4 — CID 25133210

IUPAC(2S)-N-[(2R)-3-(4-fluorophenyl)-1-[(2S)-4-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESCCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@@H]1CCCN1
InChIInChI=1S/C35H42FN5O4/c1-3-7-30-35(45)41(31(33(43)37-2)22-24-11-14-25-8-4-5-9-26(25)20-24)19-18-40(30)34(44)29(21-23-12-15-27(36)16-13-23)39-32(42)28-10-6-17-38-28/h4-5,8-9,11-16,20,28-31,38H,3,6-7,10,17-19,21-22H2,1-2H3,(H,37,43)(H,39,42)/t28-,29+,30-,31-/m0/s1
InChIKeyRQHOEQDAYOKRHG-JVVMDBNWSA-N
MW615.75 g/mol
LogP2.95
Rot. Bonds11

About (2S)-N-[(2R)-3-(4-fluorophenyl)-1-[(2S)-4-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

(2S)-N-[(2R)-3-(4-fluorophenyl)-1-[(2S)-4-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 25133210) has the molecular formula C35H42FN5O4 and a molecular weight of 615.75 g/mol. Its IUPAC name is (2S)-N-[(2R)-3-(4-fluorophenyl)-1-[(2S)-4-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-3-(4-fluorophenyl)-1-[(2S)-4-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID25133210
Molecular FormulaC35H42FN5O4
Molecular Weight615.75 g/mol
Exact Mass615.32
IUPAC Name(2S)-N-[(2R)-3-(4-fluorophenyl)-1-[(2S)-4-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESCCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@@H]1CCCN1
InChIInChI=1S/C35H42FN5O4/c1-3-7-30-35(45)41(31(33(43)37-2)22-24-11-14-25-8-4-5-9-26(25)20-24)19-18-40(30)34(44)29(21-23-12-15-27(36)16-13-23)39-32(42)28-10-6-17-38-28/h4-5,8-9,11-16,20,28-31,38H,3,6-7,10,17-19,21-22H2,1-2H3,(H,37,43)(H,39,42)/t28-,29+,30-,31-/m0/s1
InChIKeyRQHOEQDAYOKRHG-JVVMDBNWSA-N
XLogP2.95
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.75
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(2R)-3-(4-fluorophenyl)-1-[(2S)-4-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-3-(4-fluorophenyl)-1-[(2S)-4-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2R)-3-(4-fluorophenyl)-1-[(2S)-4-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 25133210) is (2S)-N-[(2R)-3-(4-fluorophenyl)-1-[(2S)-4-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2R)-3-(4-fluorophenyl)-1-[(2S)-4-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2R)-3-(4-fluorophenyl)-1-[(2S)-4-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@@H]1CCCN1.
What is the InChIKey of (2S)-N-[(2R)-3-(4-fluorophenyl)-1-[(2S)-4-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is RQHOEQDAYOKRHG-JVVMDBNWSA-N. The full InChI is InChI=1S/C35H42FN5O4/c1-3-7-30-35(45)41(31(33(43)37-2)22-24-11-14-25-8-4-5-9-26(25)20-24)19-18-40(30)34(44)29(21-23-12-15-27(36)16-13-23)39-32(42)28-10-6-17-38-28/h4-5,8-9,11-16,20,28-31,38H,3,6-7,10,17-19,21-22H2,1-2H3,(H,37,43)(H,39,42)/t28-,29+,30-,31-/m0/s1.
What are the key properties of (2S)-N-[(2R)-3-(4-fluorophenyl)-1-[(2S)-4-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
(2S)-N-[(2R)-3-(4-fluorophenyl)-1-[(2S)-4-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 615.75 g/mol, XLogP of 2.95, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-3-(4-fluorophenyl)-1-[(2S)-4-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 25133210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).